1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine

C21H22F3NO — CID 151141051

IUPAC1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine
SMILESCC1(C)CC(c2cccc(N3CCC3)c2)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C21H22F3NO/c1-20(2)13-18(14-5-3-6-16(11-14)25-9-4-10-25)17-8-7-15(21(22,23)24)12-19(17)26-20/h3,5-8,11-12,18H,4,9-10,13H2,1-2H3
InChIKeyMWFDSFJIMRSDMN-UHFFFAOYSA-N
MW361.41 g/mol
LogP5.61
Rot. Bonds2

About 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine

1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine (PubChem CID 151141051) has the molecular formula C21H22F3NO and a molecular weight of 361.41 g/mol. Its IUPAC name is 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine.

Molecular Properties

Compound Name1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine
PubChem CID151141051
Molecular FormulaC21H22F3NO
Molecular Weight361.41 g/mol
Exact Mass361.17
IUPAC Name1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine
SMILESCC1(C)CC(c2cccc(N3CCC3)c2)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C21H22F3NO/c1-20(2)13-18(14-5-3-6-16(11-14)25-9-4-10-25)17-8-7-15(21(22,23)24)12-19(17)26-20/h3,5-8,11-12,18H,4,9-10,13H2,1-2H3
InChIKeyMWFDSFJIMRSDMN-UHFFFAOYSA-N
XLogP5.61
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.41
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine?
The IUPAC name of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine (CID 151141051) is 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine.
What is the SMILES notation for 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine?
The canonical SMILES for 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine is CC1(C)CC(c2cccc(N3CCC3)c2)c2ccc(C(F)(F)F)cc2O1.
What is the InChIKey of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine?
The InChIKey is MWFDSFJIMRSDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO/c1-20(2)13-18(14-5-3-6-16(11-14)25-9-4-10-25)17-8-7-15(21(22,23)24)12-19(17)26-20/h3,5-8,11-12,18H,4,9-10,13H2,1-2H3.
What are the key properties of 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine?
1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine has a molecular weight of 361.41 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]phenyl]azetidine is sourced from PubChem (CID 151141051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).